1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H28FN3O3 — CID 111377022

IUPAC1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O3/c1-24-21(26-14-22(9-10-22)16-5-7-17(23)8-6-16)25-13-15-11-18(27-2)20(29-4)19(12-15)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyRGVIWCOEIIJZIX-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.25
Rot. Bonds8

About 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377022) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377022
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O3/c1-24-21(26-14-22(9-10-22)16-5-7-17(23)8-6-16)25-13-15-11-18(27-2)20(29-4)19(12-15)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyRGVIWCOEIIJZIX-UHFFFAOYSA-N
XLogP3.25
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111200288
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378017
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4,5-trimethoxybenzamide
CID 42265991
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266685
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111969038
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377022) is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is RGVIWCOEIIJZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-24-21(26-14-22(9-10-22)16-5-7-17(23)8-6-16)25-13-15-11-18(27-2)20(29-4)19(12-15)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 401.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).